Magnetism and unconventional topology in LaCoO3/SrIrO3 heterostructure

Abstract

Employing first-principles calculations, we provide microscopic insights on the curious magnetic and topological properties of LaCoO3/SrIrO3 heterostructure, which has been recently synthesized [Kumar Jaiswal et al., Adv. Mater. 34, 2109163 (2022)]. Our computational study unravels transfer of polar charge from SrIrO3 to LaCoO3, thereby reducing the Co valence from 3+ toward 2+, supporting the experimental findings. Our study further reveals the stabilization of the intermediate spin state of Co and strong ferromagnetic Co–Co coupling in the LaCoO3 block of the heterostructure. This, in turn, is found to induce ferromagnetism in the pseudo-tetragonally structured SrIrO3 in the heterostructure geometry, providing an understanding of the origin of magnetism, which is counter-intuitive as both LaCoO3 and SrIrO3 are nonmagnetic in bulk form. Most interestingly, the band structure of ferromagnetic, tetragonal structured SrIrO3 is found to exhibit unconventional topology, manifested as C = 2 double Weyl points, which leads to the observed anomalous Hall effect. Our finding of C = 2 double Weyl points, belonging to the class of charge-2 Dirac points, opens up the possibility of material realization of unconventional topological properties beyond the conventional Dirac and C = 1 Weyl points, which calls for future experiments.